Error when using mol_to_bigraph with node featurizer

[lvkd84]

When I execute the following block of code:

from rdkit.Chem import MolFromSmiles
from dgllife.utils import mol_to_bigraph, mol_to_graph
from dgllife.utils.featurizers import CanonicalAtomFeaturizer, CanonicalBondFeaturizer

mol = MolFromSmiles('CCO') 
mol_to_bigraph(mol,
               node_featurizer=CanonicalAtomFeaturizer,
               edge_featurizer=CanonicalBondFeaturizer)

I got the following error:

---------------------------------------------------------------------------

TypeError                                 Traceback (most recent call last)

<ipython-input-72-f95cc3af6dcb> in <module>()
      6 mol_to_bigraph(mol,
      7                node_featurizer=CanonicalAtomFeaturizer,
----> 8                edge_featurizer=CanonicalBondFeaturizer)

2 frames

/usr/local/lib/python3.7/site-packages/dgllife/utils/mol_to_graph.py in mol_to_bigraph(mol, add_self_loop, node_featurizer, edge_featurizer, canonical_atom_order, explicit_hydrogens, num_virtual_nodes)
    269     return mol_to_graph(mol, partial(construct_bigraph_from_mol, add_self_loop=add_self_loop),
    270                         node_featurizer, edge_featurizer,
--> 271                         canonical_atom_order, explicit_hydrogens, num_virtual_nodes)
    272 
    273 def smiles_to_bigraph(smiles, add_self_loop=False,

/usr/local/lib/python3.7/site-packages/dgllife/utils/mol_to_graph.py in mol_to_graph(mol, graph_constructor, node_featurizer, edge_featurizer, canonical_atom_order, explicit_hydrogens, num_virtual_nodes)
     83 
     84     if node_featurizer is not None:
---> 85         g.ndata.update(node_featurizer(mol))
     86 
     87     if edge_featurizer is not None:

/usr/lib/python3.7/_collections_abc.py in update(*args, **kwds)
    844                     self[key] = other[key]
    845             else:
--> 846                 for key, value in other:
    847                     self[key] = value
    848         for key, value in kwds.items():

TypeError: 'CanonicalAtomFeaturizer' object is not iterable

Environment: python=3.7 rdkit=2020.09.02

[mufeili]

CanonicalAtomFeaturizer is a class and you need to create an object of it.

[lvkd84]

That makes sense. Closing.